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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for Si3H8 (trisilane)
1A1 C2V
1910171554
InChI=1S/H8Si3/c1-3-2/h3H2,1-2H3 INChIKey=VEDJZFSRVVQBIL-UHFFFAOYSA-N
wB97X-D/6-31G
Point group is C2v
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
Si1 |
0.0000 |
0.0000 |
0.8974 |
|
0.8974 |
0.0000 |
0.0000 |
Si2 |
0.0000 |
1.9490 |
-0.4215 |
|
-0.4215 |
0.0000 |
1.9490 |
Si3 |
0.0000 |
-1.9490 |
-0.4215 |
|
-0.4215 |
0.0000 |
-1.9490 |
H4 |
1.2092 |
0.0000 |
1.7864 |
|
1.7864 |
1.2092 |
0.0000 |
H5 |
-1.2092 |
0.0000 |
1.7864 |
|
1.7864 |
-1.2092 |
0.0000 |
H6 |
0.0000 |
3.1793 |
0.4335 |
|
0.4335 |
0.0000 |
3.1793 |
H7 |
0.0000 |
-3.1793 |
0.4335 |
|
0.4335 |
0.0000 |
-3.1793 |
H8 |
1.2141 |
1.9794 |
-1.3002 |
|
-1.3002 |
1.2141 |
1.9794 |
H9 |
-1.2141 |
1.9794 |
-1.3002 |
|
-1.3002 |
-1.2141 |
1.9794 |
H10 |
-1.2141 |
-1.9794 |
-1.3002 |
|
-1.3002 |
-1.2141 |
-1.9794 |
H11 |
1.2141 |
-1.9794 |
-1.3002 |
|
-1.3002 |
1.2141 |
-1.9794 |
Atom - Atom Distances (Å)
|
Si1 |
Si2 |
Si3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
H11 |
Si1 |
| 2.3533 |
2.3533 |
1.5008 |
1.5008 |
3.2129 |
3.2129 |
3.1971 |
3.1971 |
3.1971 |
3.1971 |
Si2 |
2.3533 |
| 3.8979 |
3.1837 |
3.1837 |
1.4982 |
5.1990 |
1.4990 |
1.4990 |
4.2045 |
4.2045 |
Si3 |
2.3533 |
3.8979 |
| 3.1837 |
3.1837 |
5.1990 |
1.4982 |
4.2045 |
4.2045 |
1.4990 |
1.4990 |
H4 |
1.5008 |
3.1837 |
3.1837 |
| 2.4184 |
3.6606 |
3.6606 |
3.6667 |
4.3951 |
4.3951 |
3.6667 |
H5 |
1.5008 |
3.1837 |
3.1837 |
2.4184 |
| 3.6606 |
3.6606 |
4.3951 |
3.6667 |
3.6667 |
4.3951 |
H6 |
3.2129 |
1.4982 |
5.1990 |
3.6606 |
3.6606 |
| 6.3585 |
2.4330 |
2.4330 |
5.5759 |
5.5759 |
H7 |
3.2129 |
5.1990 |
1.4982 |
3.6606 |
3.6606 |
6.3585 |
| 5.5759 |
5.5759 |
2.4330 |
2.4330 |
H8 |
3.1971 |
1.4990 |
4.2045 |
3.6667 |
4.3951 |
2.4330 |
5.5759 |
| 2.4282 |
4.6441 |
3.9587 |
H9 |
3.1971 |
1.4990 |
4.2045 |
4.3951 |
3.6667 |
2.4330 |
5.5759 |
2.4282 |
| 3.9587 |
4.6441 |
H10 |
3.1971 |
4.2045 |
1.4990 |
4.3951 |
3.6667 |
5.5759 |
2.4330 |
4.6441 |
3.9587 |
| 2.4282 |
H11 |
3.1971 |
4.2045 |
1.4990 |
3.6667 |
4.3951 |
5.5759 |
2.4330 |
3.9587 |
4.6441 |
2.4282 |
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Maximum atom distance is 6.3585Å
between atoms H6 and H7.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S2 |
S1 |
S3 |
111.823 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H6 |
111.112 |
|
S1 |
S2 |
H8 |
110.201 |
S1 |
S2 |
H9 |
110.201 |
|
S1 |
S3 |
H7 |
111.112 |
S1 |
S3 |
H10 |
110.201 |
|
S1 |
S3 |
H11 |
110.201 |
S2 |
S1 |
H4 |
109.389 |
|
S2 |
S1 |
H5 |
109.389 |
S3 |
S1 |
H4 |
109.389 |
|
S3 |
S1 |
H5 |
109.389 |
H4 |
S1 |
H5 |
107.355 |
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H6 |
S2 |
H8 |
108.534 |
H6 |
S2 |
H9 |
108.534 |
|
H7 |
S3 |
H10 |
108.534 |
H7 |
S3 |
H11 |
108.534 |
|
H8 |
S2 |
H9 |
108.182 |
H10 |
S3 |
H11 |
108.182 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.